685103-98-4 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

Introduction

CAS No. :	685103-98-4	MDL No. :	MFCD05663891
Formula :	C15H18BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOMKRPABAXIQJL-UHFFFAOYSA-N
M.W :	255.12	Pubchem ID :	2760594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.22
TPSA :	31.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0519 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0979 mg/ml ; 0.000384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00127 mg/ml ; 0.00000497 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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